@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446178 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 7.3224 -11.9290 3.1714 O.2 1 noname -0.2922 2 C1 7.1094 -10.7150 2.9604 C.2 1 noname 0.0279 3 N1 6.2084 -10.1330 3.7634 N.3 1 noname -0.0838 4 C2 7.8303 -10.0160 1.9675 C.2 1 noname 0.0326 5 C3 8.9022 -10.5279 1.2396 C.2 1 noname 0.0009 6 C4 7.7103 -8.6950 1.5246 C.2 1 noname 0.0553 7 N2 9.3941 -9.5510 0.4517 N.3 1 noname -0.0133 8 N3 9.3761 -11.7828 1.3357 N.3 1 noname -0.1242 9 N4 8.6892 -8.4770 0.6297 N.2 1 noname -0.3378 10 C5 6.7583 -7.7001 1.8397 C.2 1 noname -0.0223 11 C6 10.5090 -9.6359 -0.4521 C.3 1 noname -0.0124 12 C7 5.3763 -7.9850 1.8677 C.2 1 noname -0.0166 13 C8 7.1842 -6.3741 2.0607 C.2 1 noname -0.0227 14 C9 11.8049 -9.9818 0.3088 C.3 1 noname -0.0421 15 C10 10.2460 -10.6928 -1.5430 C.3 1 noname -0.0421 16 C11 10.7389 -8.2859 -1.1640 C.3 1 noname -0.0421 17 C12 4.4343 -6.9750 2.1527 C.2 1 noname -0.0408 18 C13 6.2572 -5.3581 2.3467 C.2 1 noname -0.0350 19 C14 4.8803 -5.6480 2.3978 C.2 1 noname -0.0200 20 C15 3.0554 -7.2660 2.1938 C.2 1 noname -0.0366 21 C16 3.9383 -4.6370 2.6818 C.2 1 noname -0.0147 22 C17 2.1274 -6.2510 2.4768 C.2 1 noname -0.0255 23 C18 2.5653 -4.9370 2.7169 C.2 1 noname 0.0048 24 O2 1.6613 -3.9630 2.9919 O.3 1 noname -0.2747 25 C19 1.1303 -3.2210 1.8930 C.3 1 noname 0.0505 26 C20 0.1103 -2.2090 2.4220 C.3 1 noname -0.0410 27 H1 6.0274 -9.1840 3.6965 H 1 noname 0.1274 28 H2 5.7534 -10.6649 4.4335 H 1 noname 0.1274 29 H3 8.9541 -12.4117 1.9437 H 1 noname 0.1256 30 H4 10.1350 -12.0598 0.7997 H 1 noname 0.1256 31 H5 5.0503 -8.9339 1.6718 H 1 noname 0.0636 32 H6 8.1781 -6.1381 2.0217 H 1 noname 0.0629 33 H7 11.7339 -10.9718 0.7568 H 1 noname 0.0253 34 H8 11.9738 -9.2468 1.0968 H 1 noname 0.0253 35 H9 12.6518 -9.9698 -0.3780 H 1 noname 0.0253 36 H10 9.3160 -10.4587 -2.0629 H 1 noname 0.0253 37 H11 10.1649 -11.6867 -1.1039 H 1 noname 0.0253 38 H12 11.0649 -10.6957 -2.2629 H 1 noname 0.0253 39 H13 10.9439 -7.5080 -0.4270 H 1 noname 0.0253 40 H14 9.8489 -8.0109 -1.7329 H 1 noname 0.0253 41 H15 11.5858 -8.3609 -1.8469 H 1 noname 0.0253 42 H16 6.5932 -4.4082 2.5118 H 1 noname 0.0629 43 H17 2.7204 -8.2149 2.0198 H 1 noname 0.0630 44 H18 4.2452 -3.6801 2.8608 H 1 noname 0.0656 45 H19 1.1304 -6.4669 2.5059 H 1 noname 0.0650 46 H20 1.9302 -2.6840 1.3780 H 1 noname 0.0568 47 H21 0.6323 -3.8899 1.1891 H 1 noname 0.0568 48 H22 -0.2996 -1.6360 1.5911 H 1 noname 0.0254 49 H23 -0.6966 -2.7370 2.9310 H 1 noname 0.0254 50 H24 0.5982 -1.5311 3.1230 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 3 28 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 29 1 15 8 30 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 31 1 23 13 18 2 24 13 32 1 25 14 33 1 26 14 34 1 27 14 35 1 28 15 36 1 29 15 37 1 30 15 38 1 31 16 39 1 32 16 40 1 33 16 41 1 34 17 19 1 35 17 20 2 36 18 19 1 37 18 42 1 38 19 21 2 39 20 22 1 40 20 43 1 41 21 23 1 42 21 44 1 43 22 23 2 44 22 45 1 45 23 24 1 46 24 25 1 47 25 26 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 @SUBSTRUCTURE 1 noname 1